1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane

C38H44NO+ — CID 102189335

About 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane

1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 102189335) has the molecular formula C38H44NO+ and a molecular weight of 530.78 g/mol. Its IUPAC name is 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane
• PubChem CID: 102189335
• Molecular Formula: C38H44NO+
• Molecular Weight: 530.78 g/mol
• Exact Mass: 530.34
• IUPAC Name: 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane
• SMILES: c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCC[N+]34CCC(CC3)CC4)cc2)cc1
• InChI: InChI=1S/C38H44NO/c1(12-27-39-28-24-32(25-29-39)26-30-39)2-13-31-40-37-22-20-36(21-23-37)38(33-14-6-3-7-15-33,34-16-8-4-9-17-34)35-18-10-5-11-19-35/h3-11,14-23,32H,1-2,12-13,24-31H2/q+1
• InChIKey: KSUYZJXVPWYNDS-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane?

The IUPAC name of 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane (CID 102189335) is 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane?

The canonical SMILES for 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane is c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCC[N+]34CCC(CC3)CC4)cc2)cc1.

What is the InChIKey of 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane?

The InChIKey is KSUYZJXVPWYNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44NO/c1(12-27-39-28-24-32(25-29-39)26-30-39)2-13-31-40-37-22-20-36(21-23-37)38(33-14-6-3-7-15-33,34-16-8-4-9-17-34)35-18-10-5-11-19-35/h3-11,14-23,32H,1-2,12-13,24-31H2/q+1.

What are the key properties of 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane?

1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 530.78 g/mol, XLogP of 8.64, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 102189335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).